Advancement of the Adaptive Natural Density Partitioning Method towards Applications to Open-Shell Systems, Reaction Mechanisms, Biomolecules, and Solids

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In this project, funded by the Chemical Structure, Dynamics and Mechanisms Program of the Chemistry Division, Professor Alexander Boldyrev of Utah State University will develop new theoretical tools to rationalize bonding, structure, stability, and reactivity of novel and unusual chemical species. The existing Adaptive Natural Density Partitioning (AdNDP) method applicable to closed-shell finite molecules will be advanced to include a wider variety of species. The new software will be written and used for deciphering chemical bonding in: 1) new open-shell pure and mixed main group and transition metal clusters; 2) chemical species upon transformation in chemical reactions; 3) biomolecules; 4) condensed phase materials. The broader impacts will involve incorporation of the AdNDP method into teaching computational and quantum chemistry to undergraduate and graduate students, as well as to high school students during the annual Utah State University High School Summer Internship. Teaching the AdNDP method is beneficial to students as it is the only tool capable of rendering a complete chemical bonding picture for molecules featuring both localized and delocalized bonding.The newly developed AdNDP method for open-shell species, as well as solids, biomolecules and reaction intermediates will advance the ability to decipher chemical bonding in clusters, nanoparticles, solids, biomolecules, catalysts, as well as to study mechanisms of chemical reactions. The results obtained in these studies can have significant potential for future advancement of nanotechnology, catalysis, material science and biotechnology.